Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:52:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 22 7 430 430 73 Max 23 23 8 435 435 76 Sum 823 823 253 15593 15593 2685 bravais-lattice index = 14 lattice parameter (alat) = 5.3812 a.u. unit-cell volume = 110.1828 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.381164 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 146 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0015026 k( 7) = ( 0.0000000 0.1049728 -0.0371135), wk = 0.0045079 k( 8) = ( 0.0000000 0.1049728 0.0742270), wk = 0.0045079 k( 9) = ( 0.0000000 0.1049728 0.1855674), wk = 0.0045079 k( 10) = ( 0.0000000 0.1049728 0.2969078), wk = 0.0045079 k( 11) = ( 0.0000000 0.1049728 0.4082483), wk = 0.0045079 k( 12) = ( 0.0000000 0.1049728 0.5195887), wk = 0.0045079 k( 13) = ( 0.0000000 0.1049728 -0.5938157), wk = 0.0045079 k( 14) = ( 0.0000000 0.1049728 -0.4824753), wk = 0.0045079 k( 15) = ( 0.0000000 0.1049728 -0.3711348), wk = 0.0045079 k( 16) = ( 0.0000000 0.1049728 -0.2597944), wk = 0.0045079 k( 17) = ( 0.0000000 0.1049728 -0.1484539), wk = 0.0045079 k( 18) = ( 0.0000000 0.2099456 -0.0742270), wk = 0.0045079 k( 19) = ( 0.0000000 0.2099456 0.0371135), wk = 0.0045079 k( 20) = ( 0.0000000 0.2099456 0.1484539), wk = 0.0045079 k( 21) = ( 0.0000000 0.2099456 0.2597944), wk = 0.0045079 k( 22) = ( 0.0000000 0.2099456 0.3711348), wk = 0.0045079 k( 23) = ( 0.0000000 0.2099456 0.4824753), wk = 0.0045079 k( 24) = ( 0.0000000 0.2099456 -0.6309292), wk = 0.0045079 k( 25) = ( 0.0000000 0.2099456 -0.5195887), wk = 0.0045079 k( 26) = ( 0.0000000 0.2099456 -0.4082483), wk = 0.0045079 k( 27) = ( 0.0000000 0.2099456 -0.2969078), wk = 0.0045079 k( 28) = ( 0.0000000 0.2099456 -0.1855674), wk = 0.0045079 k( 29) = ( 0.0000000 0.3149183 -0.1113404), wk = 0.0045079 k( 30) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0045079 k( 31) = ( 0.0000000 0.3149183 0.1113404), wk = 0.0045079 k( 32) = ( 0.0000000 0.3149183 0.2226809), wk = 0.0045079 k( 33) = ( 0.0000000 0.3149183 0.3340213), wk = 0.0045079 k( 34) = ( 0.0000000 0.3149183 0.4453618), wk = 0.0045079 k( 35) = ( 0.0000000 0.3149183 -0.6680427), wk = 0.0045079 k( 36) = ( 0.0000000 0.3149183 -0.5567022), wk = 0.0045079 k( 37) = ( 0.0000000 0.3149183 -0.4453618), wk = 0.0045079 k( 38) = ( 0.0000000 0.3149183 -0.3340213), wk = 0.0045079 k( 39) = ( 0.0000000 0.3149183 -0.2226809), wk = 0.0045079 k( 40) = ( 0.0000000 0.4198911 -0.1484539), wk = 0.0045079 k( 41) = ( 0.0000000 0.4198911 -0.0371135), wk = 0.0045079 k( 42) = ( 0.0000000 0.4198911 0.0742270), wk = 0.0045079 k( 43) = ( 0.0000000 0.4198911 0.1855674), wk = 0.0045079 k( 44) = ( 0.0000000 0.4198911 0.2969078), wk = 0.0045079 k( 45) = ( 0.0000000 0.4198911 0.4082483), wk = 0.0045079 k( 46) = ( 0.0000000 0.4198911 -0.7051561), wk = 0.0045079 k( 47) = ( 0.0000000 0.4198911 -0.5938157), wk = 0.0045079 k( 48) = ( 0.0000000 0.4198911 -0.4824753), wk = 0.0045079 k( 49) = ( 0.0000000 0.4198911 -0.3711348), wk = 0.0045079 k( 50) = ( 0.0000000 0.4198911 -0.2597944), wk = 0.0045079 k( 51) = ( 0.0000000 0.5248639 -0.1855674), wk = 0.0045079 k( 52) = ( 0.0000000 0.5248639 -0.0742270), wk = 0.0045079 k( 53) = ( 0.0000000 0.5248639 0.0371135), wk = 0.0045079 k( 54) = ( 0.0000000 0.5248639 0.1484539), wk = 0.0045079 k( 55) = ( 0.0000000 0.5248639 0.2597944), wk = 0.0045079 k( 56) = ( 0.0000000 0.5248639 0.3711348), wk = 0.0045079 k( 57) = ( 0.0000000 0.5248639 -0.7422696), wk = 0.0045079 k( 58) = ( 0.0000000 0.5248639 -0.6309292), wk = 0.0045079 k( 59) = ( 0.0000000 0.5248639 -0.5195887), wk = 0.0045079 k( 60) = ( 0.0000000 0.5248639 -0.4082483), wk = 0.0045079 k( 61) = ( 0.0000000 0.5248639 -0.2969078), wk = 0.0045079 k( 62) = ( 0.0909091 0.1574592 -0.1113404), wk = 0.0090158 k( 63) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0045079 k( 64) = ( 0.0909091 0.1574592 0.2226809), wk = 0.0090158 k( 65) = ( 0.0909091 0.1574592 0.3340213), wk = 0.0090158 k( 66) = ( 0.0909091 0.1574592 0.4453618), wk = 0.0090158 k( 67) = ( 0.0909091 0.1574592 -0.6680427), wk = 0.0090158 k( 68) = ( 0.0909091 0.2624319 -0.1484539), wk = 0.0090158 k( 69) = ( 0.0909091 0.2624319 -0.0371135), wk = 0.0090158 k( 70) = ( 0.0909091 0.2624319 0.0742270), wk = 0.0090158 k( 71) = ( 0.0909091 0.2624319 0.1855674), wk = 0.0090158 k( 72) = ( 0.0909091 0.2624319 0.2969078), wk = 0.0090158 k( 73) = ( 0.0909091 0.2624319 0.4082483), wk = 0.0090158 k( 74) = ( 0.0909091 0.2624319 -0.7051561), wk = 0.0090158 k( 75) = ( 0.0909091 0.2624319 -0.5938157), wk = 0.0090158 k( 76) = ( 0.0909091 0.2624319 -0.4824753), wk = 0.0090158 k( 77) = ( 0.0909091 0.2624319 -0.3711348), wk = 0.0090158 k( 78) = ( 0.0909091 0.2624319 -0.2597944), wk = 0.0090158 k( 79) = ( 0.0909091 0.3674047 -0.1855674), wk = 0.0090158 k( 80) = ( 0.0909091 0.3674047 -0.0742270), wk = 0.0090158 k( 81) = ( 0.0909091 0.3674047 0.0371135), wk = 0.0090158 k( 82) = ( 0.0909091 0.3674047 0.1484539), wk = 0.0090158 k( 83) = ( 0.0909091 0.3674047 0.2597944), wk = 0.0090158 k( 84) = ( 0.0909091 0.3674047 0.3711348), wk = 0.0090158 k( 85) = ( 0.0909091 0.3674047 -0.7422696), wk = 0.0090158 k( 86) = ( 0.0909091 0.3674047 -0.6309292), wk = 0.0090158 k( 87) = ( 0.0909091 0.3674047 -0.5195887), wk = 0.0090158 k( 88) = ( 0.0909091 0.3674047 -0.4082483), wk = 0.0090158 k( 89) = ( 0.0909091 0.3674047 -0.2969078), wk = 0.0090158 k( 90) = ( 0.0909091 0.4723775 -0.2226809), wk = 0.0090158 k( 91) = ( 0.0909091 0.4723775 -0.1113404), wk = 0.0090158 k( 92) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0090158 k( 93) = ( 0.0909091 0.4723775 0.1113404), wk = 0.0090158 k( 94) = ( 0.0909091 0.4723775 0.2226809), wk = 0.0090158 k( 95) = ( 0.0909091 0.4723775 0.3340213), wk = 0.0090158 k( 96) = ( 0.0909091 0.4723775 -0.7793831), wk = 0.0090158 k( 97) = ( 0.0909091 0.4723775 -0.6680427), wk = 0.0090158 k( 98) = ( 0.0909091 0.4723775 -0.5567022), wk = 0.0090158 k( 99) = ( 0.0909091 0.4723775 -0.4453618), wk = 0.0090158 k( 100) = ( 0.0909091 0.4723775 -0.3340213), wk = 0.0090158 k( 101) = ( 0.0909091 -0.5773503 0.1484539), wk = 0.0090158 k( 102) = ( 0.0909091 -0.5773503 0.3711348), wk = 0.0090158 k( 103) = ( 0.0909091 -0.5773503 0.4824753), wk = 0.0090158 k( 104) = ( 0.0909091 -0.5773503 0.5938157), wk = 0.0090158 k( 105) = ( 0.0909091 -0.5773503 0.7051561), wk = 0.0090158 k( 106) = ( 0.0909091 -0.5773503 -0.4082483), wk = 0.0045079 k( 107) = ( 0.1818182 0.3149183 -0.2226809), wk = 0.0090158 k( 108) = ( 0.1818182 0.3149183 -0.1113404), wk = 0.0090158 k( 109) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0045079 k( 110) = ( 0.1818182 0.3149183 0.3340213), wk = 0.0090158 k( 111) = ( 0.1818182 0.3149183 -0.7793831), wk = 0.0090158 k( 112) = ( 0.1818182 0.3149183 -0.6680427), wk = 0.0090158 k( 113) = ( 0.1818182 0.4198911 -0.2597944), wk = 0.0090158 k( 114) = ( 0.1818182 0.4198911 -0.1484539), wk = 0.0090158 k( 115) = ( 0.1818182 0.4198911 -0.0371135), wk = 0.0090158 k( 116) = ( 0.1818182 0.4198911 0.0742270), wk = 0.0090158 k( 117) = ( 0.1818182 0.4198911 0.1855674), wk = 0.0090158 k( 118) = ( 0.1818182 0.4198911 0.2969078), wk = 0.0090158 k( 119) = ( 0.1818182 0.4198911 -0.8164966), wk = 0.0090158 k( 120) = ( 0.1818182 0.4198911 -0.7051561), wk = 0.0090158 k( 121) = ( 0.1818182 0.4198911 -0.5938157), wk = 0.0090158 k( 122) = ( 0.1818182 0.4198911 -0.4824753), wk = 0.0090158 k( 123) = ( 0.1818182 0.4198911 -0.3711348), wk = 0.0090158 k( 124) = ( 0.1818182 -0.6298367 0.1113404), wk = 0.0090158 k( 125) = ( 0.1818182 -0.6298367 0.2226809), wk = 0.0090158 k( 126) = ( 0.1818182 -0.6298367 0.3340213), wk = 0.0090158 k( 127) = ( 0.1818182 -0.6298367 0.4453618), wk = 0.0090158 k( 128) = ( 0.1818182 -0.6298367 0.5567022), wk = 0.0090158 k( 129) = ( 0.1818182 -0.6298367 0.6680427), wk = 0.0090158 k( 130) = ( 0.1818182 -0.6298367 -0.4453618), wk = 0.0090158 k( 131) = ( 0.1818182 -0.6298367 -0.3340213), wk = 0.0090158 k( 132) = ( 0.1818182 -0.6298367 -0.2226809), wk = 0.0090158 k( 133) = ( 0.1818182 -0.6298367 -0.1113404), wk = 0.0090158 k( 134) = ( 0.1818182 -0.6298367 0.0000000), wk = 0.0090158 k( 135) = ( 0.2727273 -0.6823230 0.0742270), wk = 0.0090158 k( 136) = ( 0.2727273 -0.6823230 0.1855674), wk = 0.0090158 k( 137) = ( 0.2727273 -0.6823230 0.2969078), wk = 0.0090158 k( 138) = ( 0.2727273 -0.6823230 0.4082483), wk = 0.0045079 k( 139) = ( 0.2727273 -0.6823230 -0.3711348), wk = 0.0090158 k( 140) = ( 0.2727273 -0.6823230 -0.2597944), wk = 0.0090158 k( 141) = ( 0.2727273 -0.5773503 0.0371135), wk = 0.0090158 k( 142) = ( 0.2727273 -0.5773503 0.1484539), wk = 0.0090158 k( 143) = ( 0.2727273 -0.5773503 0.4824753), wk = 0.0090158 k( 144) = ( 0.2727273 -0.5773503 0.5938157), wk = 0.0090158 k( 145) = ( 0.2727273 -0.5773503 -0.5195887), wk = 0.0090158 k( 146) = ( 0.2727273 -0.5773503 -0.4082483), wk = 0.0045079 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0045079 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0045079 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0045079 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0045079 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0045079 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0045079 k( 13) = ( 0.0000000 0.0909091 -0.4545455), wk = 0.0045079 k( 14) = ( 0.0000000 0.0909091 -0.3636364), wk = 0.0045079 k( 15) = ( 0.0000000 0.0909091 -0.2727273), wk = 0.0045079 k( 16) = ( 0.0000000 0.0909091 -0.1818182), wk = 0.0045079 k( 17) = ( 0.0000000 0.0909091 -0.0909091), wk = 0.0045079 k( 18) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0045079 k( 19) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0045079 k( 20) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0045079 k( 21) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0045079 k( 22) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0045079 k( 23) = ( 0.0000000 0.1818182 0.4545455), wk = 0.0045079 k( 24) = ( 0.0000000 0.1818182 -0.4545455), wk = 0.0045079 k( 25) = ( 0.0000000 0.1818182 -0.3636364), wk = 0.0045079 k( 26) = ( 0.0000000 0.1818182 -0.2727273), wk = 0.0045079 k( 27) = ( 0.0000000 0.1818182 -0.1818182), wk = 0.0045079 k( 28) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0045079 k( 29) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0045079 k( 30) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0045079 k( 31) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0045079 k( 32) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0045079 k( 33) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0045079 k( 34) = ( 0.0000000 0.2727273 0.4545455), wk = 0.0045079 k( 35) = ( 0.0000000 0.2727273 -0.4545455), wk = 0.0045079 k( 36) = ( 0.0000000 0.2727273 -0.3636364), wk = 0.0045079 k( 37) = ( 0.0000000 0.2727273 -0.2727273), wk = 0.0045079 k( 38) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0045079 k( 39) = ( 0.0000000 0.2727273 -0.0909091), wk = 0.0045079 k( 40) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0045079 k( 41) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0045079 k( 42) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0045079 k( 43) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0045079 k( 44) = ( 0.0000000 0.3636364 0.3636364), wk = 0.0045079 k( 45) = ( 0.0000000 0.3636364 0.4545455), wk = 0.0045079 k( 46) = ( 0.0000000 0.3636364 -0.4545455), wk = 0.0045079 k( 47) = ( 0.0000000 0.3636364 -0.3636364), wk = 0.0045079 k( 48) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0045079 k( 49) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0045079 k( 50) = ( 0.0000000 0.3636364 -0.0909091), wk = 0.0045079 k( 51) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0045079 k( 52) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0045079 k( 53) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0045079 k( 54) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0045079 k( 55) = ( 0.0000000 0.4545455 0.3636364), wk = 0.0045079 k( 56) = ( 0.0000000 0.4545455 0.4545455), wk = 0.0045079 k( 57) = ( 0.0000000 0.4545455 -0.4545455), wk = 0.0045079 k( 58) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0045079 k( 59) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0045079 k( 60) = ( 0.0000000 0.4545455 -0.1818182), wk = 0.0045079 k( 61) = ( 0.0000000 0.4545455 -0.0909091), wk = 0.0045079 k( 62) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0090158 k( 63) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0045079 k( 64) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0090158 k( 65) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0090158 k( 66) = ( 0.0909091 0.1818182 0.4545455), wk = 0.0090158 k( 67) = ( 0.0909091 0.1818182 -0.4545455), wk = 0.0090158 k( 68) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0090158 k( 69) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0090158 k( 70) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0090158 k( 71) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0090158 k( 72) = ( 0.0909091 0.2727273 0.3636364), wk = 0.0090158 k( 73) = ( 0.0909091 0.2727273 0.4545455), wk = 0.0090158 k( 74) = ( 0.0909091 0.2727273 -0.4545455), wk = 0.0090158 k( 75) = ( 0.0909091 0.2727273 -0.3636364), wk = 0.0090158 k( 76) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0090158 k( 77) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0090158 k( 78) = ( 0.0909091 0.2727273 -0.0909091), wk = 0.0090158 k( 79) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0090158 k( 80) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0090158 k( 81) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0090158 k( 82) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0090158 k( 83) = ( 0.0909091 0.3636364 0.3636364), wk = 0.0090158 k( 84) = ( 0.0909091 0.3636364 0.4545455), wk = 0.0090158 k( 85) = ( 0.0909091 0.3636364 -0.4545455), wk = 0.0090158 k( 86) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0090158 k( 87) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0090158 k( 88) = ( 0.0909091 0.3636364 -0.1818182), wk = 0.0090158 k( 89) = ( 0.0909091 0.3636364 -0.0909091), wk = 0.0090158 k( 90) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0090158 k( 91) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0090158 k( 92) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0090158 k( 93) = ( 0.0909091 0.4545455 0.2727273), wk = 0.0090158 k( 94) = ( 0.0909091 0.4545455 0.3636364), wk = 0.0090158 k( 95) = ( 0.0909091 0.4545455 0.4545455), wk = 0.0090158 k( 96) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0090158 k( 97) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0090158 k( 98) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0090158 k( 99) = ( 0.0909091 0.4545455 -0.1818182), wk = 0.0090158 k( 100) = ( 0.0909091 0.4545455 -0.0909091), wk = 0.0090158 k( 101) = ( 0.0909091 -0.4545455 -0.0000000), wk = 0.0090158 k( 102) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0090158 k( 103) = ( 0.0909091 -0.4545455 0.2727273), wk = 0.0090158 k( 104) = ( 0.0909091 -0.4545455 0.3636364), wk = 0.0090158 k( 105) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0090158 k( 106) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0045079 k( 107) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0090158 k( 108) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0090158 k( 109) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0045079 k( 110) = ( 0.1818182 0.3636364 0.4545455), wk = 0.0090158 k( 111) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0090158 k( 112) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0090158 k( 113) = ( 0.1818182 0.4545455 0.0000000), wk = 0.0090158 k( 114) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0090158 k( 115) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0090158 k( 116) = ( 0.1818182 0.4545455 0.2727273), wk = 0.0090158 k( 117) = ( 0.1818182 0.4545455 0.3636364), wk = 0.0090158 k( 118) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0090158 k( 119) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0090158 k( 120) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0090158 k( 121) = ( 0.1818182 0.4545455 -0.2727273), wk = 0.0090158 k( 122) = ( 0.1818182 0.4545455 -0.1818182), wk = 0.0090158 k( 123) = ( 0.1818182 0.4545455 -0.0909091), wk = 0.0090158 k( 124) = ( 0.1818182 -0.4545455 -0.0000000), wk = 0.0090158 k( 125) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0090158 k( 126) = ( 0.1818182 -0.4545455 0.1818182), wk = 0.0090158 k( 127) = ( 0.1818182 -0.4545455 0.2727273), wk = 0.0090158 k( 128) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0090158 k( 129) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0090158 k( 130) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0090158 k( 131) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0090158 k( 132) = ( 0.1818182 -0.4545455 -0.2727273), wk = 0.0090158 k( 133) = ( 0.1818182 -0.4545455 -0.1818182), wk = 0.0090158 k( 134) = ( 0.1818182 -0.4545455 -0.0909091), wk = 0.0090158 k( 135) = ( 0.2727273 -0.4545455 -0.0000000), wk = 0.0090158 k( 136) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0090158 k( 137) = ( 0.2727273 -0.4545455 0.1818182), wk = 0.0090158 k( 138) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0045079 k( 139) = ( 0.2727273 -0.4545455 -0.3636364), wk = 0.0090158 k( 140) = ( 0.2727273 -0.4545455 -0.2727273), wk = 0.0090158 k( 141) = ( 0.2727273 -0.3636364 -0.0000000), wk = 0.0090158 k( 142) = ( 0.2727273 -0.3636364 0.0909091), wk = 0.0090158 k( 143) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0090158 k( 144) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0090158 k( 145) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0090158 k( 146) = ( 0.2727273 -0.3636364 -0.3636364), wk = 0.0045079 Dense grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 116, 12) NL pseudopotentials 0.01 Mb ( 58, 16) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 434) G-vector shells 0.00 Mb ( 157) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 116, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 16, 2, 12) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 3.99538, renormalised to 4.00000 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 1.0 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 3.2 secs total energy = -16.08074755 Ry Harris-Foulkes estimate = -16.10284406 Ry estimated scf accuracy < 0.05149823 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 1.2 total cpu time spent up to now is 4.5 secs total energy = -16.08601904 Ry Harris-Foulkes estimate = -16.08590192 Ry estimated scf accuracy < 0.00018854 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 3.0 total cpu time spent up to now is 6.6 secs total energy = -16.08613997 Ry Harris-Foulkes estimate = -16.08612322 Ry estimated scf accuracy < 0.00001450 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 8.1 secs total energy = -16.08614259 Ry Harris-Foulkes estimate = -16.08614269 Ry estimated scf accuracy < 0.00000022 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 1.9 total cpu time spent up to now is 9.6 secs total energy = -16.08614262 Ry Harris-Foulkes estimate = -16.08614263 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 1.2 total cpu time spent up to now is 10.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -43.7448 -43.7448 -4.8572 -4.8572 16.4340 16.4340 18.2666 18.2666 18.2678 18.2678 18.2678 18.2678 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 1947 PWs) bands (ev): -43.7414 -43.7414 -4.7117 -4.7117 15.2418 15.2418 17.3954 17.3954 17.9417 17.9417 17.9424 17.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 1937 PWs) bands (ev): -43.7320 -43.7320 -4.2837 -4.2837 12.4012 12.4012 16.2226 16.2226 17.3695 17.3695 17.3702 17.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 1949 PWs) bands (ev): -43.7198 -43.7198 -3.6096 -3.6096 9.4701 9.4701 15.2252 15.2252 16.9620 16.9620 16.9627 16.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4454 ( 1940 PWs) bands (ev): -43.7085 -43.7085 -2.8013 -2.8013 7.0618 7.0618 14.4972 14.4972 16.8257 16.8257 16.8264 16.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 1931 PWs) bands (ev): -43.7018 -43.7018 -2.1594 -2.1594 5.6012 5.6012 14.1161 14.1161 16.8764 16.8764 16.8772 16.8772 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0371 ( 1947 PWs) bands (ev): -43.7414 -43.7414 -4.7117 -4.7117 15.2418 15.2418 17.3954 17.3954 17.9417 17.9417 17.9424 17.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.0742 ( 1949 PWs) bands (ev): -43.7402 -43.7402 -4.6614 -4.6614 15.3597 15.3597 16.8643 16.8643 16.8649 16.8649 18.9750 18.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1856 ( 1954 PWs) bands (ev): -43.7329 -43.7329 -4.3216 -4.3216 13.3559 13.3559 15.6426 15.6426 15.9411 15.9411 18.8464 18.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2969 ( 1946 PWs) bands (ev): -43.7216 -43.7216 -3.7161 -3.7161 10.4386 10.4386 14.5224 14.5224 15.3534 15.3534 18.2108 18.2108 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.4082 ( 1950 PWs) bands (ev): -43.7100 -43.7100 -2.9220 -2.9220 7.8247 7.8247 13.6226 13.6226 15.1575 15.1575 17.4518 17.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.5196 ( 1947 PWs) bands (ev): -43.7018 -43.7018 -2.1623 -2.1623 5.9872 5.9872 13.0195 13.0195 15.3662 15.3662 16.7376 16.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.5938 ( 1951 PWs) bands (ev): -43.6996 -43.6996 -1.9051 -1.9051 5.4597 5.4597 12.7487 12.7487 15.9635 15.9635 16.2341 16.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.4825 ( 1949 PWs) bands (ev): -43.7040 -43.7040 -2.3934 -2.3934 6.4986 6.4986 12.8090 12.8090 16.0665 16.0665 16.8777 16.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3711 ( 1944 PWs) bands (ev): -43.7137 -43.7137 -3.2057 -3.2057 8.6594 8.6594 13.1796 13.1796 16.2860 16.2860 17.8825 17.8825 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.2598 ( 1942 PWs) bands (ev): -43.7256 -43.7256 -3.9503 -3.9503 11.4544 11.4544 13.8568 13.8568 16.8389 16.8389 18.5743 18.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.1485 ( 1949 PWs) bands (ev): -43.7359 -43.7359 -4.4698 -4.4698 14.0863 14.0863 15.2343 15.2343 17.4673 17.4673 18.6669 18.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0742 ( 1937 PWs) bands (ev): -43.7320 -43.7320 -4.2837 -4.2837 12.4012 12.4012 16.2226 16.2226 17.3695 17.3695 17.3702 17.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.0371 ( 1954 PWs) bands (ev): -43.7329 -43.7329 -4.3216 -4.3216 13.3559 13.3559 15.6426 15.6426 15.9411 15.9411 18.8464 18.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1485 ( 1960 PWs) bands (ev): -43.7279 -43.7279 -4.0630 -4.0630 13.1497 13.1497 14.7898 14.7898 14.7903 14.7903 18.1632 18.1632 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2598 ( 1959 PWs) bands (ev): -43.7186 -43.7186 -3.5224 -3.5224 11.0945 11.0945 13.3429 13.3429 14.0242 14.0242 18.0022 18.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.3711 ( 1955 PWs) bands (ev): -43.7081 -43.7081 -2.7514 -2.7514 8.5821 8.5821 11.9556 11.9556 13.6770 13.6770 17.3610 17.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.4825 ( 1941 PWs) bands (ev): -43.6996 -43.6996 -1.9108 -1.9108 6.5121 6.5121 10.9713 10.9713 13.7597 13.7597 16.7399 16.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.6309 ( 1947 PWs) bands (ev): -43.6958 -43.6958 -1.4193 -1.4193 5.5301 5.5301 10.3758 10.3758 14.2727 14.2727 16.2980 16.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5196 ( 1948 PWs) bands (ev): -43.6980 -43.6980 -1.7239 -1.7239 6.1447 6.1447 10.1536 10.1536 15.2051 15.2051 16.1193 16.1193 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.4082 ( 1949 PWs) bands (ev): -43.7054 -43.7054 -2.5282 -2.5282 8.0626 8.0626 10.2822 10.2822 16.2255 16.2255 16.5157 16.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.2969 ( 1945 PWs) bands (ev): -43.7157 -43.7157 -3.3418 -3.3418 10.6821 10.6821 10.7996 10.7996 16.5426 16.5426 18.0151 18.0151 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1856 ( 1942 PWs) bands (ev): -43.7256 -43.7256 -3.9503 -3.9503 11.4544 11.4544 13.8568 13.8568 16.8389 16.8389 18.5743 18.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.1113 ( 1949 PWs) bands (ev): -43.7198 -43.7198 -3.6096 -3.6096 9.4701 9.4701 15.2252 15.2252 16.9620 16.9620 16.9627 16.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1946 PWs) bands (ev): -43.7216 -43.7216 -3.7161 -3.7161 10.4386 10.4386 14.5224 14.5224 15.3534 15.3534 18.2108 18.2108 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1113 ( 1959 PWs) bands (ev): -43.7186 -43.7186 -3.5224 -3.5224 11.0945 11.0945 13.3429 13.3429 14.0242 14.0242 18.0022 18.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2227 ( 1952 PWs) bands (ev): -43.7118 -43.7118 -3.0375 -3.0375 10.0407 10.0407 13.0933 13.0933 13.0938 13.0938 16.3364 16.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.3340 ( 1953 PWs) bands (ev): -43.7034 -43.7034 -2.2959 -2.2959 8.2495 8.2495 11.5061 11.5061 12.5904 12.5904 16.8441 16.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.4454 ( 1941 PWs) bands (ev): -43.6959 -43.6959 -1.4135 -1.4135 6.5241 6.5241 9.8214 9.8214 12.5247 12.5247 16.8765 16.8765 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.6680 ( 1942 PWs) bands (ev): -43.6918 -43.6918 -0.7476 -0.7476 5.4474 5.4474 8.7290 8.7290 12.8987 12.8987 16.5485 16.5485 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.5567 ( 1942 PWs) bands (ev): -43.6924 -43.6924 -0.8771 -0.8771 5.7725 5.7725 8.1905 8.1905 13.7083 13.7083 16.3004 16.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.4454 ( 1943 PWs) bands (ev): -43.6975 -43.6975 -1.6622 -1.6622 7.2652 7.2652 8.3012 8.3012 14.9370 14.9370 16.2009 16.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3340 ( 1949 PWs) bands (ev): -43.7054 -43.7054 -2.5282 -2.5282 8.0626 8.0626 10.2822 10.2822 16.2255 16.2255 16.5157 16.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.2227 ( 1944 PWs) bands (ev): -43.7137 -43.7137 -3.2057 -3.2057 8.6594 8.6594 13.1796 13.1796 16.2860 16.2860 17.8825 17.8825 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.1485 ( 1940 PWs) bands (ev): -43.7085 -43.7085 -2.8013 -2.8013 7.0618 7.0618 14.4972 14.4972 16.8257 16.8257 16.8264 16.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0371 ( 1950 PWs) bands (ev): -43.7100 -43.7100 -2.9220 -2.9220 7.8247 7.8247 13.6226 13.6226 15.1575 15.1575 17.4518 17.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0742 ( 1955 PWs) bands (ev): -43.7081 -43.7081 -2.7514 -2.7514 8.5821 8.5821 11.9556 11.9556 13.6770 13.6770 17.3610 17.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1856 ( 1953 PWs) bands (ev): -43.7034 -43.7034 -2.2959 -2.2959 8.2495 8.2495 11.5061 11.5061 12.5904 12.5904 16.8441 16.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2969 ( 1960 PWs) bands (ev): -43.6973 -43.6973 -1.5810 -1.5810 6.7635 6.7635 11.9330 11.9330 11.9335 11.9335 15.1156 15.1156 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.4082 ( 1952 PWs) bands (ev): -43.6918 -43.6918 -0.7006 -0.7006 5.3388 5.3388 10.5079 10.5079 11.7161 11.7161 16.0241 16.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.7052 ( 1937 PWs) bands (ev): -43.6887 -43.6887 0.0046 0.0046 4.5153 4.5153 8.8695 8.8695 11.9420 11.9420 16.6936 16.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.5938 ( 1930 PWs) bands (ev): -43.6889 -43.6889 -0.1056 -0.1056 4.8735 4.8735 7.9055 7.9055 12.6091 12.6091 16.5324 16.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.4825 ( 1942 PWs) bands (ev): -43.6924 -43.6924 -0.8771 -0.8771 5.7725 5.7725 8.1905 8.1905 13.7083 13.7083 16.3004 16.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3711 ( 1948 PWs) bands (ev): -43.6980 -43.6980 -1.7239 -1.7239 6.1447 6.1447 10.1536 10.1536 15.2051 15.2051 16.1193 16.1193 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.2598 ( 1949 PWs) bands (ev): -43.7040 -43.7040 -2.3934 -2.3934 6.4986 6.4986 12.8090 12.8090 16.0665 16.0665 16.8777 16.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.1856 ( 1931 PWs) bands (ev): -43.7018 -43.7018 -2.1594 -2.1594 5.6012 5.6012 14.1161 14.1161 16.8764 16.8764 16.8772 16.8772 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0742 ( 1947 PWs) bands (ev): -43.7018 -43.7018 -2.1623 -2.1623 5.9872 5.9872 13.0195 13.0195 15.3662 15.3662 16.7376 16.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0371 ( 1941 PWs) bands (ev): -43.6996 -43.6996 -1.9108 -1.9108 6.5121 6.5121 10.9713 10.9713 13.7597 13.7597 16.7399 16.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1485 ( 1941 PWs) bands (ev): -43.6959 -43.6959 -1.4135 -1.4135 6.5241 6.5241 9.8214 9.8214 12.5247 12.5247 16.8765 16.8765 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2598 ( 1952 PWs) bands (ev): -43.6918 -43.6918 -0.7006 -0.7006 5.3388 5.3388 10.5079 10.5079 11.7161 11.7161 16.0241 16.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.3711 ( 1956 PWs) bands (ev): -43.6887 -43.6887 0.1008 0.1008 4.0755 4.0755 11.3472 11.3472 11.3476 11.3476 14.5047 14.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.7423 ( 1950 PWs) bands (ev): -43.6875 -43.6875 0.4838 0.4838 3.6713 3.6713 10.1896 10.1896 11.4229 11.4229 15.7401 15.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.6309 ( 1937 PWs) bands (ev): -43.6887 -43.6887 0.0046 0.0046 4.5153 4.5153 8.8695 8.8695 11.9420 11.9420 16.6936 16.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.5196 ( 1942 PWs) bands (ev): -43.6918 -43.6918 -0.7476 -0.7476 5.4474 5.4474 8.7290 8.7290 12.8987 12.8987 16.5485 16.5485 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.4082 ( 1947 PWs) bands (ev): -43.6958 -43.6958 -1.4193 -1.4193 5.5301 5.5301 10.3758 10.3758 14.2727 14.2727 16.2980 16.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2969 ( 1951 PWs) bands (ev): -43.6996 -43.6996 -1.9051 -1.9051 5.4597 5.4597 12.7487 12.7487 15.9635 15.9635 16.2341 16.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.1113 ( 1954 PWs) bands (ev): -43.7329 -43.7329 -4.3216 -4.3216 13.3559 13.3559 15.6426 15.6426 15.9411 15.9411 18.8464 18.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1949 PWs) bands (ev): -43.7359 -43.7359 -4.4698 -4.4698 14.0863 14.0863 15.2343 15.2343 17.4673 17.4673 18.6669 18.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2227 ( 1946 PWs) bands (ev): -43.7245 -43.7245 -3.8846 -3.8846 12.1345 12.1345 13.0423 13.0423 15.8445 15.8445 18.6879 18.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.3340 ( 1943 PWs) bands (ev): -43.7136 -43.7136 -3.1928 -3.1928 9.6034 9.6034 11.8405 11.8405 15.2803 15.2803 17.9655 17.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.4454 ( 1938 PWs) bands (ev): -43.7036 -43.7036 -2.3543 -2.3543 7.2021 7.2021 11.2680 11.2680 14.8204 14.8204 17.1176 17.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.6680 ( 1945 PWs) bands (ev): -43.6977 -43.6977 -1.6766 -1.6766 5.7148 5.7148 10.9834 10.9834 14.6221 14.6221 16.5738 16.5738 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.1485 ( 1946 PWs) bands (ev): -43.7216 -43.7216 -3.7161 -3.7161 10.4386 10.4386 14.5224 14.5224 15.3534 15.3534 18.2108 18.2108 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0371 ( 1942 PWs) bands (ev): -43.7256 -43.7256 -3.9503 -3.9503 11.4544 11.4544 13.8568 13.8568 16.8389 16.8389 18.5743 18.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.0742 ( 1946 PWs) bands (ev): -43.7245 -43.7245 -3.8846 -3.8846 12.1345 12.1345 13.0423 13.0423 15.8445 15.8445 18.6879 18.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1856 ( 1959 PWs) bands (ev): -43.7186 -43.7186 -3.5224 -3.5224 11.0945 11.0945 13.3429 13.3429 14.0242 14.0242 18.0022 18.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2969 ( 1956 PWs) bands (ev): -43.7098 -43.7098 -2.8848 -2.8848 9.6574 9.6574 11.2987 11.2987 13.7038 13.7038 17.9592 17.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4082 ( 1950 PWs) bands (ev): -43.7008 -43.7008 -2.0450 -2.0450 7.7195 7.7195 9.8665 9.8665 13.3243 13.3243 17.4638 17.4638 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.7052 ( 1947 PWs) bands (ev): -43.6946 -43.6946 -1.2343 -1.2343 6.0553 6.0553 9.1028 9.1028 13.2482 13.2482 16.9925 16.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.5938 ( 1949 PWs) bands (ev): -43.6930 -43.6930 -0.9846 -0.9846 5.6280 5.6280 8.7360 8.7360 13.5265 13.5265 16.7829 16.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.4825 ( 1943 PWs) bands (ev): -43.6967 -43.6967 -1.5530 -1.5530 6.7899 6.7899 8.7160 8.7160 14.0770 14.0770 16.9467 16.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3711 ( 1943 PWs) bands (ev): -43.7044 -43.7044 -2.4239 -2.4239 9.0031 9.0031 9.0364 9.0364 14.7554 14.7554 17.4588 17.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.2598 ( 1943 PWs) bands (ev): -43.7136 -43.7136 -3.1928 -3.1928 9.6034 9.6034 11.8405 11.8405 15.2803 15.2803 17.9655 17.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.1856 ( 1950 PWs) bands (ev): -43.7100 -43.7100 -2.9220 -2.9220 7.8247 7.8247 13.6226 13.6226 15.1575 15.1575 17.4518 17.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0742 ( 1944 PWs) bands (ev): -43.7137 -43.7137 -3.2057 -3.2057 8.6594 8.6594 13.1796 13.1796 16.2860 16.2860 17.8825 17.8825 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0371 ( 1943 PWs) bands (ev): -43.7136 -43.7136 -3.1928 -3.1928 9.6034 9.6034 11.8405 11.8405 15.2803 15.2803 17.9655 17.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1485 ( 1956 PWs) bands (ev): -43.7098 -43.7098 -2.8848 -2.8848 9.6574 9.6574 11.2987 11.2987 13.7038 13.7038 17.9592 17.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2598 ( 1953 PWs) bands (ev): -43.7034 -43.7034 -2.2959 -2.2959 8.2495 8.2495 11.5061 11.5061 12.5904 12.5904 16.8441 16.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.3711 ( 1953 PWs) bands (ev): -43.6964 -43.6964 -1.4777 -1.4777 6.7714 6.7714 10.1166 10.1166 12.2758 12.2758 17.7088 17.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.7423 ( 1942 PWs) bands (ev): -43.6911 -43.6911 -0.6114 -0.6114 5.5575 5.5575 8.6066 8.6066 12.2309 12.2309 17.3433 17.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.6309 ( 1938 PWs) bands (ev): -43.6892 -43.6892 -0.2082 -0.2082 5.1841 5.1841 7.6314 7.6314 12.5516 12.5516 17.0567 17.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.5196 ( 1930 PWs) bands (ev): -43.6913 -43.6913 -0.6838 -0.6838 6.0702 6.0702 7.3549 7.3549 13.2096 13.2096 16.9137 16.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.4082 ( 1943 PWs) bands (ev): -43.6967 -43.6967 -1.5530 -1.5530 6.7899 6.7899 8.7160 8.7160 14.0770 14.0770 16.9467 16.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.2969 ( 1938 PWs) bands (ev): -43.7036 -43.7036 -2.3543 -2.3543 7.2021 7.2021 11.2680 11.2680 14.8204 14.8204 17.1176 17.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.2227 ( 1947 PWs) bands (ev): -43.7018 -43.7018 -2.1623 -2.1623 5.9872 5.9872 13.0195 13.0195 15.3662 15.3662 16.7376 16.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.1113 ( 1949 PWs) bands (ev): -43.7040 -43.7040 -2.3934 -2.3934 6.4986 6.4986 12.8090 12.8090 16.0665 16.0665 16.8777 16.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1938 PWs) bands (ev): -43.7036 -43.7036 -2.3543 -2.3543 7.2021 7.2021 11.2680 11.2680 14.8204 14.8204 17.1176 17.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1113 ( 1950 PWs) bands (ev): -43.7008 -43.7008 -2.0450 -2.0450 7.7195 7.7195 9.8665 9.8665 13.3243 13.3243 17.4638 17.4638 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2227 ( 1953 PWs) bands (ev): -43.6964 -43.6964 -1.4777 -1.4777 6.7714 6.7714 10.1166 10.1166 12.2758 12.2758 17.7089 17.7089 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.3340 ( 1952 PWs) bands (ev): -43.6918 -43.6918 -0.7006 -0.7006 5.3388 5.3388 10.5079 10.5079 11.7161 11.7161 16.0241 16.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.7794 ( 1954 PWs) bands (ev): -43.6885 -43.6885 0.0910 0.0910 4.3079 4.3079 9.5217 9.5217 11.6181 11.6181 16.9338 16.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.6680 ( 1942 PWs) bands (ev): -43.6875 -43.6875 0.3315 0.3315 4.2726 4.2726 8.2264 8.2264 11.8949 11.8949 17.3265 17.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.5567 ( 1938 PWs) bands (ev): -43.6892 -43.6892 -0.2082 -0.2082 5.1841 5.1841 7.6314 7.6314 12.5516 12.5516 17.0567 17.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.4454 ( 1949 PWs) bands (ev): -43.6930 -43.6930 -0.9846 -0.9846 5.6280 5.6280 8.7360 8.7360 13.5265 13.5265 16.7829 16.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3340 ( 1945 PWs) bands (ev): -43.6977 -43.6977 -1.6766 -1.6766 5.7148 5.7148 10.9834 10.9834 14.6221 14.6221 16.5738 16.5738 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.1485 ( 1951 PWs) bands (ev): -43.6996 -43.6996 -1.9051 -1.9051 5.4597 5.4597 12.7487 12.7487 15.9635 15.9635 16.2341 16.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.3711 ( 1945 PWs) bands (ev): -43.6977 -43.6977 -1.6766 -1.6766 5.7148 5.7148 10.9834 10.9834 14.6221 14.6221 16.5738 16.5738 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.4825 ( 1947 PWs) bands (ev): -43.6946 -43.6946 -1.2343 -1.2343 6.0553 6.0553 9.1028 9.1028 13.2482 13.2482 16.9925 16.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.5938 ( 1942 PWs) bands (ev): -43.6911 -43.6911 -0.6114 -0.6114 5.5575 5.5575 8.6066 8.6066 12.2309 12.2309 17.3433 17.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.7052 ( 1954 PWs) bands (ev): -43.6885 -43.6885 0.0910 0.0910 4.3079 4.3079 9.5217 9.5217 11.6181 11.6181 16.9338 16.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774-0.4082 ( 1950 PWs) bands (ev): -43.6875 -43.6875 0.4838 0.4838 3.6713 3.6713 10.1896 10.1896 11.4229 11.4229 15.7401 15.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.2227 ( 1955 PWs) bands (ev): -43.7081 -43.7081 -2.7514 -2.7514 8.5821 8.5821 11.9556 11.9556 13.6770 13.6770 17.3610 17.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.1113 ( 1943 PWs) bands (ev): -43.7136 -43.7136 -3.1928 -3.1928 9.6034 9.6034 11.8405 11.8405 15.2803 15.2803 17.9655 17.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1945 PWs) bands (ev): -43.7157 -43.7157 -3.3418 -3.3418 10.6821 10.6821 10.7996 10.7996 16.5426 16.5426 18.0151 18.0151 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3340 ( 1950 PWs) bands (ev): -43.7008 -43.7008 -2.0450 -2.0450 7.7195 7.7195 9.8665 9.8665 13.3243 13.3243 17.4638 17.4638 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.7794 ( 1942 PWs) bands (ev): -43.6941 -43.6941 -1.1712 -1.1712 6.9270 6.9270 7.8452 7.8452 12.9383 12.9383 17.6408 17.6408 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.6680 ( 1935 PWs) bands (ev): -43.6901 -43.6901 -0.4395 -0.4395 5.9042 5.9042 7.0999 7.0999 12.6926 12.6926 17.5310 17.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.2598 ( 1941 PWs) bands (ev): -43.6996 -43.6996 -1.9108 -1.9108 6.5121 6.5121 10.9713 10.9713 13.7597 13.7597 16.7399 16.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.1485 ( 1938 PWs) bands (ev): -43.7036 -43.7036 -2.3543 -2.3543 7.2021 7.2021 11.2680 11.2680 14.8204 14.8204 17.1176 17.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0371 ( 1949 PWs) bands (ev): -43.7054 -43.7054 -2.5282 -2.5282 8.0626 8.0626 10.2822 10.2822 16.2255 16.2255 16.5157 16.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.0742 ( 1943 PWs) bands (ev): -43.7044 -43.7044 -2.4239 -2.4239 9.0031 9.0031 9.0364 9.0364 14.7554 14.7554 17.4588 17.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1856 ( 1950 PWs) bands (ev): -43.7008 -43.7008 -2.0450 -2.0450 7.7195 7.7195 9.8665 9.8665 13.3243 13.3243 17.4638 17.4638 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2969 ( 1941 PWs) bands (ev): -43.6959 -43.6959 -1.4135 -1.4135 6.5241 6.5241 9.8214 9.8214 12.5247 12.5247 16.8765 16.8765 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.8165 ( 1942 PWs) bands (ev): -43.6911 -43.6911 -0.6114 -0.6114 5.5575 5.5575 8.6066 8.6066 12.2309 12.2309 17.3433 17.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.7052 ( 1934 PWs) bands (ev): -43.6881 -43.6881 0.0909 0.0909 5.0588 5.0588 7.2466 7.2466 12.1295 12.1295 17.8798 17.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.5938 ( 1937 PWs) bands (ev): -43.6877 -43.6877 0.1664 0.1664 5.4701 5.4701 6.3835 6.3835 12.2870 12.2870 17.8215 17.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.4825 ( 1935 PWs) bands (ev): -43.6901 -43.6901 -0.4395 -0.4395 5.9042 5.9042 7.0999 7.0999 12.6926 12.6926 17.5310 17.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3711 ( 1947 PWs) bands (ev): -43.6946 -43.6946 -1.2343 -1.2343 6.0553 6.0553 9.1028 9.1028 13.2482 13.2482 16.9925 16.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.1113 ( 1947 PWs) bands (ev): -43.6958 -43.6958 -1.4193 -1.4193 5.5301 5.5301 10.3758 10.3758 14.2727 14.2727 16.2980 16.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 1945 PWs) bands (ev): -43.6977 -43.6977 -1.6766 -1.6766 5.7148 5.7148 10.9834 10.9834 14.6221 14.6221 16.5738 16.5738 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.3340 ( 1948 PWs) bands (ev): -43.6980 -43.6980 -1.7239 -1.7239 6.1447 6.1447 10.1536 10.1536 15.2051 15.2051 16.1193 16.1193 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.4454 ( 1943 PWs) bands (ev): -43.6967 -43.6967 -1.5530 -1.5530 6.7899 6.7899 8.7160 8.7160 14.0770 14.0770 16.9467 16.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.5567 ( 1942 PWs) bands (ev): -43.6941 -43.6941 -1.1712 -1.1712 6.9270 6.9270 7.8452 7.8452 12.9383 12.9383 17.6408 17.6408 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.6680 ( 1942 PWs) bands (ev): -43.6911 -43.6911 -0.6114 -0.6114 5.5575 5.5575 8.6066 8.6066 12.2309 12.2309 17.3433 17.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.4454 ( 1937 PWs) bands (ev): -43.6887 -43.6887 0.0046 0.0046 4.5153 4.5153 8.8695 8.8695 11.9420 11.9420 16.6936 16.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.3340 ( 1942 PWs) bands (ev): -43.6875 -43.6875 0.3315 0.3315 4.2726 4.2726 8.2264 8.2264 11.8949 11.8949 17.3265 17.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.2227 ( 1934 PWs) bands (ev): -43.6881 -43.6881 0.0909 0.0909 5.0588 5.0588 7.2466 7.2466 12.1295 12.1295 17.8798 17.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.1113 ( 1935 PWs) bands (ev): -43.6901 -43.6901 -0.4395 -0.4395 5.9042 5.9042 7.0999 7.0999 12.6926 12.6926 17.5310 17.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.0000 ( 1949 PWs) bands (ev): -43.6930 -43.6930 -0.9846 -0.9846 5.6280 5.6280 8.7360 8.7360 13.5265 13.5265 16.7829 16.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.0742 ( 1942 PWs) bands (ev): -43.6918 -43.6918 -0.7476 -0.7476 5.4474 5.4474 8.7290 8.7290 12.8987 12.8987 16.5485 16.5485 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.1856 ( 1947 PWs) bands (ev): -43.6946 -43.6946 -1.2343 -1.2343 6.0553 6.0553 9.1028 9.1028 13.2482 13.2482 16.9925 16.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.2969 ( 1943 PWs) bands (ev): -43.6967 -43.6967 -1.5530 -1.5530 6.7899 6.7899 8.7160 8.7160 14.0770 14.0770 16.9467 16.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.4082 ( 1943 PWs) bands (ev): -43.6975 -43.6975 -1.6622 -1.6622 7.2652 7.2652 8.3012 8.3012 14.9370 14.9370 16.2009 16.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.3711 ( 1938 PWs) bands (ev): -43.6892 -43.6892 -0.2082 -0.2082 5.1841 5.1841 7.6314 7.6314 12.5516 12.5516 17.0567 17.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.2598 ( 1937 PWs) bands (ev): -43.6877 -43.6877 0.1664 0.1664 5.4701 5.4701 6.3835 6.3835 12.2870 12.2870 17.8215 17.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.0371 ( 1942 PWs) bands (ev): -43.6924 -43.6924 -0.8771 -0.8771 5.7725 5.7725 8.1905 8.1905 13.7083 13.7083 16.3004 16.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.1485 ( 1949 PWs) bands (ev): -43.6930 -43.6930 -0.9846 -0.9846 5.6280 5.6280 8.7360 8.7360 13.5265 13.5265 16.7829 16.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.4825 ( 1930 PWs) bands (ev): -43.6913 -43.6913 -0.6838 -0.6838 6.0702 6.0702 7.3549 7.3549 13.2096 13.2096 16.9137 16.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.5938 ( 1935 PWs) bands (ev): -43.6901 -43.6901 -0.4395 -0.4395 5.9042 5.9042 7.0999 7.0999 12.6926 12.6926 17.5310 17.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 1938 PWs) bands (ev): -43.6892 -43.6892 -0.2082 -0.2082 5.1841 5.1841 7.6314 7.6314 12.5516 12.5516 17.0567 17.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.4082 ( 1930 PWs) bands (ev): -43.6889 -43.6889 -0.1056 -0.1056 4.8735 4.8735 7.9055 7.9055 12.6091 12.6091 16.5324 16.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3087 ev ! total energy = -16.08614262 Ry Harris-Foulkes estimate = -16.08614262 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -8.58504325 Ry hartree contribution = 3.76039304 Ry xc contribution = -4.37762609 Ry ewald contribution = -6.88386633 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file LiH.save init_run : 0.50s CPU 0.57s WALL ( 1 calls) electrons : 9.34s CPU 9.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.50s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.24s CPU 8.78s WALL ( 6 calls) sum_band : 1.07s CPU 1.10s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1898 calls) cegterg : 8.07s CPU 8.36s WALL ( 876 calls) Called by sum_band: sum_band:bec : 0.05s CPU 0.06s WALL ( 876 calls) addusdens : 0.00s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 4.71s CPU 5.12s WALL ( 2862 calls) s_psi : 0.04s CPU 0.04s WALL ( 2862 calls) g_psi : 0.01s CPU 0.01s WALL ( 1840 calls) cdiaghg : 3.01s CPU 2.92s WALL ( 2716 calls) cegterg:over : 0.20s CPU 0.18s WALL ( 1840 calls) cegterg:upda : 0.10s CPU 0.14s WALL ( 1840 calls) cegterg:last : 0.09s CPU 0.08s WALL ( 876 calls) cdiaghg:chol : 0.22s CPU 0.21s WALL ( 2716 calls) cdiaghg:inve : 0.07s CPU 0.06s WALL ( 2716 calls) cdiaghg:para : 0.28s CPU 0.26s WALL ( 5432 calls) Called by h_psi: h_psi:vloc : 4.57s CPU 4.94s WALL ( 2862 calls) h_psi:vnl : 0.12s CPU 0.17s WALL ( 2862 calls) add_vuspsi : 0.03s CPU 0.05s WALL ( 2862 calls) General routines calbec : 0.14s CPU 0.15s WALL ( 3738 calls) fft : 0.01s CPU 0.01s WALL ( 128 calls) fftw : 5.24s CPU 5.61s WALL ( 129768 calls) Parallel routines fft_scatter : 2.59s CPU 2.83s WALL ( 129896 calls) PWSCF : 11.56s CPU 16.34s WALL This run was terminated on: 19:53:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=